2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C28H24N4O3S3 — CID 5061968

About 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 5061968) has the molecular formula C28H24N4O3S3 and a molecular weight of 560.73 g/mol. Its IUPAC name is 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• PubChem CID: 5061968
• Molecular Formula: C28H24N4O3S3
• Molecular Weight: 560.73 g/mol
• Exact Mass: 560.10
• IUPAC Name: 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide
• SMILES: CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)Nc4ccc(C)cc4)nc32)cc1
• InChI: InChI=1S/C28H24N4O3S3/c1-3-35-22-15-13-21(14-16-22)31-25-24(38-28(31)36)26(34)32(20-7-5-4-6-8-20)27(30-25)37-17-23(33)29-19-11-9-18(2)10-12-19/h4-16H,3,17H2,1-2H3,(H,29,33)
• InChIKey: OXCHCCTZCRZZHQ-UHFFFAOYSA-N
• XLogP: 6.41
• TPSA: 78.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.73
LogP ≤ 5	6.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The IUPAC name of 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 5061968) is 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

What is the SMILES notation for 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The canonical SMILES for 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide is CCOc1ccc(-n2c(=S)sc3c(=O)n(-c4ccccc4)c(SCC(=O)Nc4ccc(C)cc4)nc32)cc1.

What is the InChIKey of 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

The InChIKey is OXCHCCTZCRZZHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O3S3/c1-3-35-22-15-13-21(14-16-22)31-25-24(38-28(31)36)26(34)32(20-7-5-4-6-8-20)27(30-25)37-17-23(33)29-19-11-9-18(2)10-12-19/h4-16H,3,17H2,1-2H3,(H,29,33).

What are the key properties of 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide?

2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 560.73 g/mol, XLogP of 6.41, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-(4-ethoxyphenyl)-7-oxo-6-phenyl-2-sulfanylidene-[1,3]thiazolo[4,5-d]pyrimidin-5-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 5061968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).